2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene

C32H41F — CID 19906944

IUPAC2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(CCc3ccc(CCCCC)cc3)cc2F)cc1
InChIInChI=1S/C32H41F/c1-3-5-7-8-10-12-27-19-22-30(23-20-27)31-24-21-29(25-32(31)33)18-17-28-15-13-26(14-16-28)11-9-6-4-2/h13-16,19-25H,3-12,17-18H2,1-2H3
InChIKeyNBFNVKQHHHQUKA-UHFFFAOYSA-N
MW444.68 g/mol
LogP9.52
Rot. Bonds14

About 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene

2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene (PubChem CID 19906944) has the molecular formula C32H41F and a molecular weight of 444.68 g/mol. Its IUPAC name is 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
PubChem CID19906944
Molecular FormulaC32H41F
Molecular Weight444.68 g/mol
Exact Mass444.32
IUPAC Name2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(CCc3ccc(CCCCC)cc3)cc2F)cc1
InChIInChI=1S/C32H41F/c1-3-5-7-8-10-12-27-19-22-30(23-20-27)31-24-21-29(25-32(31)33)18-17-28-15-13-26(14-16-28)11-9-6-4-2/h13-16,19-25H,3-12,17-18H2,1-2H3
InChIKeyNBFNVKQHHHQUKA-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
CID 19859898
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2-fluoro-5-(2-fluoro-4-heptylphenyl)pyridine
CID 19765344

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene?
The IUPAC name of 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene (CID 19906944) is 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene.
What is the SMILES notation for 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene?
The canonical SMILES for 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene is CCCCCCCc1ccc(-c2ccc(CCc3ccc(CCCCC)cc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene?
The InChIKey is NBFNVKQHHHQUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F/c1-3-5-7-8-10-12-27-19-22-30(23-20-27)31-24-21-29(25-32(31)33)18-17-28-15-13-26(14-16-28)11-9-6-4-2/h13-16,19-25H,3-12,17-18H2,1-2H3.
What are the key properties of 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene?
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene has a molecular weight of 444.68 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene is sourced from PubChem (CID 19906944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).